International Research Fellowship Program: A First-Principles Molecular Dynamics Investigation of the Catalytic Activity and Transport Properties of Ceria-Based Surfaces for Solid

[07:11 . 80]国际研究奖学金计划使美国科学家和工程师能够到国外进行9至24个月的研究。该计划的奖励为联合研究提供了机会，并利用独特或互补的设施、专业知识和国外的实验条件。该奖项将支持Brandon C. Wood博士与Shobhana Narasimhan博士在印度班加罗尔贾瓦哈拉尔·尼赫鲁高级科学研究中心（JNCASR）开展为期12个月的研究。对于先进固体氧化物燃料电池的持续发展，氧化铈是一种特别重要的材料，在燃料电池功能的三个主要方面具有潜在的应用潜力：第一，作为低温运行的有效电解质；二是作为阳极组件，促进表面活性燃料氧化；第三，作为氢燃料生产的潜在催化剂。然而，开发和优化真正用于固体氧化物燃料电池的基于二氧化铈的材料已经被证明是非常困难的，很大程度上是因为对纯和受体掺杂催化二氧化铈的基本表面化学和原子动力学的了解相对较少。本研究的目的是利用先进的计算技术来阐明这些特性，这些技术以传统实验中无法实现的方式提供了前所未有的控制参数调节。基于第一性原理的分子动力学模拟允许在原子长度和时间尺度上对吸附、运输和催化的详细途径和机制进行前所未有的可视化。计算方法的最新进展，包括DFT+U和元动力学的实施，促进了这项研究，这些方法能够克服由于二氧化铈电子结构的复杂性及其相对缓慢的传输时间尺度而造成的计算困难。总之，这些独特的技术是非常适合提供一个实用的和定量准确的描述催化氧化铈基表面。主持小组在表面化学催化的计算建模方面的工作是国际公认的，为研究项目的成功实现创造了一个理想的合适联盟。

0701180WoodThe International Research Fellowship Program enables U.S. scientists and engineers to conduct nine to twenty-four months of research abroad. The program's awards provide opportunities for joint research, and the use of unique or complementary facilities, expertise and experimental conditions abroad.This award will support a twelve-month research fellowship by Dr. Brandon C. Wood to work with Dr. Shobhana Narasimhan at Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) in Bangalore, India. Ceria is a particularly important material for the continued development of advanced solid-oxide fuel cells and has the distinction of potential application in three major aspects of fuel-cell function: first, as an effective electrolyte for reduced-temperature operation; second, as an anode component to promote surface-active fuel oxidation; and third, as a potential catalyst for the production of hydrogen fuel. However, development and optimization of ceria-based materials for real solid-oxide fuel-cell applications has proven extremely difficult, largely because the fundamental surface chemistry and atomistic dynamics of pure and acceptor-doped catalytic ceria are relatively poorly understood. The aim of this research is to elucidate these properties using advanced computational techniques, which offer unprecedented regulation of control parameters in a way unobtainable in traditional experiments. Molecular dynamics simulations based on first principles permit unprecedented visualization of the detailed pathways and mechanisms of adsorption, transport, and catalysis at the atomistic length- and timescales. The study is facilitated by the implementation of recent advances in computational methodology, including DFT+U and metadynamics, which are capable of overcoming computational difficulties owing to the complexity of the electronic structure of ceria and its relatively slow transport timescales. Together, these unique techniques are well suited to provide a practical and quantitatively accurate description of catalysis on ceria-based surfaces. The host group is internationally recognized for work in computational modeling of surface chemical catalysis, creating an ideally suited alliance for the successful realization of the research project.